Abstract

Magnetic structures and magnetocrystallineanisotropy of the grain boundary(GB) in ferromagnetic Fe are investigated by the first-principles full-potential linearized augmented plane-wave method including intra-atomic noncollinear magnetism. In breaking the spatial translation symmetry in a crystalline solid, the GB is found to give rise to a magnetic noncollinearity, where the magnetic moments at both sides of the GB orient at an angle of about with respect to each other. Importantly, the presence of the GB enhances the magnetocrystallineanisotropy energy by one order of magnitude from its bulk value and may induce a pinning effect on the magnetization rotation or magnetic domain wall motion.